(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid

C15H26N2O3 — CID 16682053

IUPAC(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11?,13-/m0/s1
InChIKeyHBNAQDMHTPGBKJ-YUZLPWPTSA-N
MW282.38 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid

(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 16682053) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
PubChem CID16682053
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11?,13-/m0/s1
InChIKeyHBNAQDMHTPGBKJ-YUZLPWPTSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
(2R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 114009597
(2S)-2-amino-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 22690442
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylbutanamide
CID 5121995
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 3637173
(2S)-2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]hexanoic acid
CID 114154430
(2S)-4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107855990
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 3498774
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038
3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 114154444
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid (CID 16682053) is (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is HBNAQDMHTPGBKJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-11(2)13(14(18)19)17-15(20)16-10-9-12-7-5-4-6-8-12/h7,11,13H,3-6,8-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t11?,13-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid?
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 16682053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).